N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C28H27BrCl2N4O7 — CID 126182499

About N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 126182499) has the molecular formula C28H27BrCl2N4O7 and a molecular weight of 682.36 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• PubChem CID: 126182499
• Molecular Formula: C28H27BrCl2N4O7
• Molecular Weight: 682.36 g/mol
• Exact Mass: 680.04
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1OC
• InChI: InChI=1S/C28H27BrCl2N4O7/c1-39-22-7-4-16(11-23(22)40-2)8-9-32-27(37)28(38)35-33-14-17-10-19(29)26(24(12-17)41-3)42-15-25(36)34-18-5-6-20(30)21(31)13-18/h4-7,10-14H,8-9,15H2,1-3H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-
• InChIKey: YYEGEYRAGVZOOX-DMWKKASYSA-N
• XLogP: 4.61
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.36
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 126182499) is N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1OC.

What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The InChIKey is YYEGEYRAGVZOOX-DMWKKASYSA-N. The full InChI is InChI=1S/C28H27BrCl2N4O7/c1-39-22-7-4-16(11-23(22)40-2)8-9-32-27(37)28(38)35-33-14-17-10-19(29)26(24(12-17)41-3)42-15-25(36)34-18-5-6-20(30)21(31)13-18/h4-7,10-14H,8-9,15H2,1-3H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-.

What are the key properties of N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 682.36 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 126182499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).